Surface calculations with asymptotically long-ranged potentials in the   full-potential linearized augmented plane-wave method

doi:10.1103/PhysRevB.92.115132

CORC > 北京大学 > 信息科学技术学院

	Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method
	Ye, Lin-Hui
刊名	PHYSICAL REVIEW B
	2015
关键词	DENSITY-FUNCTIONAL THEORY EXCHANGE-CORRELATION POTENTIALS ELECTRONIC-STRUCTURE BAND-STRUCTURE THIN-FILMS EXCITATION-ENERGIES METAL-SURFACES MODEL EIGENVALUES MOLECULES
DOI	10.1103/PhysRevB.92.115132
英文摘要	Although the supercell method has been widely used for surface calculations, it only works well with short-ranged potentials, but meets difficulty when the potential decays very slowly into the vacuum. Unfortunately, the exact exchange-correlation potential of the density functional theory is asymptotically long ranged, and therefore is not easily handled by use of supercells. This paper illustrates that the authentic slab geometry, another technique for surface calculations, is not affected by this issue: It works equally well with both short- and long-ranged potentials, with the computational cost and the convergence speed being essentially the same. Using the asymptotically long-ranged Becke-Roussel' 89 exchange potential as an example, we have calculated six surfaces of various types. We found that accurate potential values can be obtained even in extremely low density regions of more than 100 angstrom away from the surface. This high performance allows us to explore the asymptotic region, and prove with clean numerical evidence that the Becke-Roussel' 89 potential satisfies the correct asymptotic behavior for slab surfaces, as it does for finite systems. Our finding further implies that the Slater component of the exact exchange optimized effective potential is responsible for the asymptotic behavior, not only for jellium slabs, but for slabs of any type. The Becke-Roussel' 89 potential may therefore be used to build asymptotically correct model exchange potentials applicable to both finite systems and slab surfaces.; SCI(E); ARTICLE; 11; 92
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/416272]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Ye, Lin-Hui. Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method[J]. PHYSICAL REVIEW B,2015.
APA	Ye, Lin-Hui.(2015).Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method.PHYSICAL REVIEW B.
MLA	Ye, Lin-Hui."Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method".PHYSICAL REVIEW B (2015).